[3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone

C36H41Cl2N5O — CID 54414643

About [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone

[3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 54414643) has the molecular formula C36H41Cl2N5O and a molecular weight of 630.66 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone
• PubChem CID: 54414643
• Molecular Formula: C36H41Cl2N5O
• Molecular Weight: 630.66 g/mol
• Exact Mass: 629.27
• IUPAC Name: [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone
• SMILES: CC(C)=CCn1c(NC2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccccc4)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C36H41Cl2N5O/c1-26(2)14-21-43-33-11-7-6-10-32(33)40-35(43)39-29-15-19-41(20-16-29)22-17-36(28-12-13-30(37)31(38)24-28)18-23-42(25-36)34(44)27-8-4-3-5-9-27/h3-14,24,29H,15-23,25H2,1-2H3,(H,39,40)
• InChIKey: VWOBQVCBXCNZCI-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone?

The IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone (CID 54414643) is [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone.

What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone?

The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone is CC(C)=CCn1c(NC2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccccc4)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone?

The InChIKey is VWOBQVCBXCNZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N5O/c1-26(2)14-21-43-33-11-7-6-10-32(33)40-35(43)39-29-15-19-41(20-16-29)22-17-36(28-12-13-30(37)31(38)24-28)18-23-42(25-36)34(44)27-8-4-3-5-9-27/h3-14,24,29H,15-23,25H2,1-2H3,(H,39,40).

What are the key properties of [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone?

[3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 630.66 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 54414643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).